CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28841 (8444)

Formula C₄₂H₆₄O₁₉

MW 872.96

InChIKey WPNLWBRKPZXVGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 132

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 23

ONatoms 19

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -0.63

logP -2.0624

PSA 290.05

MR 205.676

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -789.64486

PM7_Total_Energy_ev -11632.65189

PM7_Electronic_Energy_ev -143043.12517

PM7_Dipole_Debye 11.98166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 746.48

PM7_COSMO_Volue_cubic_ang 1011.56

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 9.617

PM7_Global_Hardness_ev 4.8085

PM7_Global_Softness_ev 0.2079650618696059

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.202125

PM7_Electrophilicity_ev 2.537034444213372

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3-hydroxy-4-methoxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O)C=O)C)O

Canonical_SMILES CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3

InChI_3D 1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1

AuxInfo 1/0/N:38,39,40,7,8,10,9,6,12,11,13,1,14,41,5,42,4,31,2,16,19,15,17,18,29,30,3,24,23,21,20,27,26,28,25,22,34,32,33,36,35,37,57,44,43,52,51,50,49,54,53,55,56,60,45,61,48,58,47,46,59/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;;s10;s9;s6;;s2s6;s7s14;s9;s8s17;s10s14;;;;s20;s21;s22;s20;s21;s22;s24;s23;s25;s26;s28;s27;s4s11s16s17;s12s15;s13s18s36;s31;s36;;s29;s30;d3;d4;s3s5;s30s32;s29s34;s31s33;s20;s21;s23;s24;s26;s27;s28;s37;s41;s19s33;s25s32;s22s40;s34s42;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:9.1603,12.1452,0;8.1615,12.2182,0;9.5354,13.0722,0;4.419,8.3607,0;7.9199,13.1902,0;7.9081,10.3681,0;4.419,7.353,0;5.2901,7.8542,0;4.412,10.3715,0;1.8153,8.8576,0;2.6832,9.3655,0;5.2896,10.8756,0;7.9068,9.358,0;2.6832,7.3543,0;7.034,10.8798,0;3.5524,7.8519,0;4.4165,9.3642,0;5.2912,8.859,0;1.8153,7.852,0;;-6.2943,.8339,0;.575,3.5579,0;-.8675,.4975,0;-6.3031,1.8339,0;1.5589,3.3794,0;.8675,.4975,0;-5.4268,.3365,0;.2321,4.4973,0;-5.4356,2.3417,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;-4.5592,.8443,0;3.5511,8.8575,0;6.1643,10.3703,0;6.163,9.3603,0;3.7273,5.0141,0;7.0316,9.8725,0;-2.1338,3.0831,0;-4.324,3.6932,0;-2.5903,1.1954,0;10.5065,13.3107,0;5.2831,8.8639,0;8.7733,13.7202,0;0,2.0104,0;-4.5592,1.8494,0;1.8703,5.0953,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-.8914,5.839,0;6.6133,7.6692,0;-3.6887,4.4656,0;1.2199,6.2064,0;1.2132,2.441,0;-1.1488,3.2558,0;-3.5748,1.0198,0;9.4245,11.7207,0;4.4208,7.8607,0;7.7016,13.64,0;7.4498,13.0198,0;8.0812,10.8372,0;8.4003,10.2798,0;4.7401,6.9698,0;4.0977,6.9699,0;5.7826,7.9404,0;5.4605,7.3841,0;3.9198,10.2836,0;4.241,10.8414,0;1.3231,8.7698,0;1.6425,9.3268,0;2.3611,9.7479,0;3.0054,9.7478,0;4.9689,11.2591,0;5.6114,11.2583,0;8.4068,9.3573,0;7.9062,8.858,0;3.004,6.9708,0;2.3621,6.971,0;6.7118,11.2621,0;3.1197,8.1024,0;4.849,9.6152,0;5.2917,9.359,0;1.3228,7.9383,0;-.321,-.3833,0;-6.7873,.9174,0;.5735,3.0579,0;-1.36,.5838,0;-6.4774,2.3026,0;1.9912,3.1281,0;1.0376,.0273,0;-5.7467,-.0478,0;-.201,4.2473,0;-5.76,2.7221,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;-4.3864,.3751,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;7.2805,10.3061,0;6.7827,9.4388,0;7.4653,9.6236,0;-2.2201,3.5756,0;-2.0474,2.5906,0;-2.6263,2.9968,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-1.3839,5.7527,0;7.0961,7.5391,0;-3.8644,4.9337,0;

Duplicates ChEBI28841

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28841.sdf

Formula	C₄₂H₆₄O₁₉
MW	872.96
InChIKey	WPNLWBRKPZXVGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	132
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	23
ONatoms	19
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-0.63
logP	-2.0624
PSA	290.05
MR	205.676
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-789.64486
PM7_Total_Energy_ev	-11632.65189
PM7_Electronic_Energy_ev	-143043.12517
PM7_Dipole_Debye	11.98166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	746.48
PM7_COSMO_Volue_cubic_ang	1011.56
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	9.617
PM7_Global_Hardness_ev	4.8085
PM7_Global_Softness_ev	0.2079650618696059
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.202125
PM7_Electrophilicity_ev	2.537034444213372
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3-hydroxy-4-methoxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O)C=O)C)O
Canonical_SMILES	CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3
InChI_3D	1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1
AuxInfo	1/0/N:38,39,40,7,8,10,9,6,12,11,13,1,14,41,5,42,4,31,2,16,19,15,17,18,29,30,3,24,23,21,20,27,26,28,25,22,34,32,33,36,35,37,57,44,43,52,51,50,49,54,53,55,56,60,45,61,48,58,47,46,59/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;;s10;s9;s6;;s2s6;s7s14;s9;s8s17;s10s14;;;;s20;s21;s22;s20;s21;s22;s24;s23;s25;s26;s28;s27;s4s11s16s17;s12s15;s13s18s36;s31;s36;;s29;s30;d3;d4;s3s5;s30s32;s29s34;s31s33;s20;s21;s23;s24;s26;s27;s28;s37;s41;s19s33;s25s32;s22s40;s34s42;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:9.1603,12.1452,0;8.1615,12.2182,0;9.5354,13.0722,0;4.419,8.3607,0;7.9199,13.1902,0;7.9081,10.3681,0;4.419,7.353,0;5.2901,7.8542,0;4.412,10.3715,0;1.8153,8.8576,0;2.6832,9.3655,0;5.2896,10.8756,0;7.9068,9.358,0;2.6832,7.3543,0;7.034,10.8798,0;3.5524,7.8519,0;4.4165,9.3642,0;5.2912,8.859,0;1.8153,7.852,0;;-6.2943,.8339,0;.575,3.5579,0;-.8675,.4975,0;-6.3031,1.8339,0;1.5589,3.3794,0;.8675,.4975,0;-5.4268,.3365,0;.2321,4.4973,0;-5.4356,2.3417,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;-4.5592,.8443,0;3.5511,8.8575,0;6.1643,10.3703,0;6.163,9.3603,0;3.7273,5.0141,0;7.0316,9.8725,0;-2.1338,3.0831,0;-4.324,3.6932,0;-2.5903,1.1954,0;10.5065,13.3107,0;5.2831,8.8639,0;8.7733,13.7202,0;0,2.0104,0;-4.5592,1.8494,0;1.8703,5.0953,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-.8914,5.839,0;6.6133,7.6692,0;-3.6887,4.4656,0;1.2199,6.2064,0;1.2132,2.441,0;-1.1488,3.2558,0;-3.5748,1.0198,0;9.4245,11.7207,0;4.4208,7.8607,0;7.7016,13.64,0;7.4498,13.0198,0;8.0812,10.8372,0;8.4003,10.2798,0;4.7401,6.9698,0;4.0977,6.9699,0;5.7826,7.9404,0;5.4605,7.3841,0;3.9198,10.2836,0;4.241,10.8414,0;1.3231,8.7698,0;1.6425,9.3268,0;2.3611,9.7479,0;3.0054,9.7478,0;4.9689,11.2591,0;5.6114,11.2583,0;8.4068,9.3573,0;7.9062,8.858,0;3.004,6.9708,0;2.3621,6.971,0;6.7118,11.2621,0;3.1197,8.1024,0;4.849,9.6152,0;5.2917,9.359,0;1.3228,7.9383,0;-.321,-.3833,0;-6.7873,.9174,0;.5735,3.0579,0;-1.36,.5838,0;-6.4774,2.3026,0;1.9912,3.1281,0;1.0376,.0273,0;-5.7467,-.0478,0;-.201,4.2473,0;-5.76,2.7221,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;-4.3864,.3751,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;7.2805,10.3061,0;6.7827,9.4388,0;7.4653,9.6236,0;-2.2201,3.5756,0;-2.0474,2.5906,0;-2.6263,2.9968,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-1.3839,5.7527,0;7.0961,7.5391,0;-3.8644,4.9337,0;
Duplicates	ChEBI28841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28841.sdf